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Theoretical Study of Deoxygenation of Esters on Small Pt–Sn Intermetallic Clusters

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Abstract

The mechanisms of reactions occurring during deoxygenation of esters on Pt and intermetallic Pt–Sn catalysts (hydrodeoxygenation (stepwise and concerted mechanisms); reactions starting with C–C, C–O, or C–H bond cleavage or simultaneous cleavage of C–O and C–H bonds; and ester pyrolysis) were studied by the density functional theory. The computations showed that on Pt and Pt–Sn intermetallics with low tin contents, the activation barriers of reactions occurring without carbon mass loss on formation of carbon oxides and methane were comparable to the activation barriers of cracking reactions leading to this loss. As the Sn content in the intermetallics increased, the activation barriers increased significantly for the cracking reactions, but insignificantly for the reactions occurring without carbon mass loss. This probably explains the observed high selectivity of Pt–Sn (1 : 5) bimetallic catalysts in the hydrodeoxygenation of esters and triglycerides.

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ACKNOWLEDGMENTS

The computational resources of Joint Supercomputer Center of the Russian Academy of Sciences were used.

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Authors and Affiliations

  1. Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 119991, Moscow, Russia

    D. E. Zavelev & M. V. Tsodikov

  2. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, 630090, Novosibirsk, Russia

    G. M. Zhidomirov

  3. National Research University, Higher School of Economics, 101000, Moscow, Russia

    G. M. Zhidomirov

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  1. D. E. Zavelev
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  2. G. M. Zhidomirov
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  3. M. V. Tsodikov
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Correspondence to D. E. Zavelev.

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This work was carried out within the State Program of TIPS RAS.

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Translated by L. Smolina

Abbreviations: TGs, triglycerides; DFT, density functional theory.

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Zavelev, D.E., Zhidomirov, G.M. & Tsodikov, M.V. Theoretical Study of Deoxygenation of Esters on Small Pt–Sn Intermetallic Clusters. Kinet Catal 61, 1–39 (2020). https://doi.org/10.1134/S0023158420010139

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  • DOI: https://doi.org/10.1134/S0023158420010139

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